N-ethyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 502734
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OCC(=C)C)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-4-21(13-16-9-11-20-12-10-16)19(22)17-5-7-18(8-6-17)23-14-15(2)3/h5-12H,2,4,13-14H2,1,3H3
• InChIKey: PXKHIFVOZCLSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-ethyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8421857
• LogD (pH = 7.4): 2.9501672
• Log P: 2.9517868
• 摩尔折射率: 92.042 cm^3
• 极化性: 35.179672 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7